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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_854_bgbmin.cif
# energy = 0.007245
#FD = 14.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.6590
_cell_length_b           13.6590
_cell_length_c           29.8820
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33526 0.44004 0.03189
O O_11_1 0.35697 0.35697 0.00000
O O_11_2 0.42965 0.57035 0.02180
O O_11_3 0.21069 0.42138 0.02173
O O_12_1 0.34314 0.41034 0.08371
Si Si2 0.33445 0.44037 0.13537
O O_22_1 0.45460 0.54540 0.15125
O O_22_2 0.23717 0.47433 0.14058
O O_23_1 0.30439 0.33199 0.16621
Si Si3 0.22439 0.22686 0.19822
O O_33_1 0.25283 0.26585 0.25000
O O_33_2 0.09289 0.18578 0.18794
O O_33_3 0.24830 0.12415 0.18854

_iza_sc_Energy_eV_TO2 = 0.007245

_iza_sc_FrameworkDensity = 14.912557

_iza_sc_avgTD10 = 684.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 64 86 113 144 178 215 254 297 345 397 
1 4 9 17 29 45 65 88 113 141 175 216 258 297 340 394 
1 4 9 17 29 45 64 85 110 140 173 208 247 294 347 399

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 32 13.659045268 29.881958454 0.335264417 0.440037527 0.031891138 0.334452768 0.440373073 0.135370835 0.224387902 0.226861010 0.198221715 0.356969812 0.570351511 0.021800409 0.421377983 0.021728521 0.343136918 0.410335976 0.083705568 0.545398922 0.151250244 0.474333943 0.140576662 0.304389628 0.331989460 0.166212347 0.252829843 0.265854497 0.185777001 0.187943653 0.124150919 0.188540504 0.007245246
# Graph Descriptor
# 194
# 3
# 0 0 0 
# 10
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 26 2
# 2 35 2
# 2 37 2

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194_3_854 Dupes Run TOTOPOL

CIF file